Grain boundary in phosphorene and its unique roles on C and O doping

Zheng-He, Zhu; Yu, Weiyang; Ren, Xiaoyan; Sun, Qiang; Jia, Yu

doi:10.1209/0295-5075/109/47003

Cited by 13 publications

(11 citation statements)

References 24 publications

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“…Our above new findings provide a new approach to tune the electronic properties by dopants with two types of different elements and different number of valence electrons. For example, we can tune the 2D phosphorene by doping with two different dopant atoms, namely co-doping 34 . We perform a 4×8 supercell calculation in which two P atoms were replaced by two different elements, such as semiconductor property.…”

Section: Resultsmentioning

confidence: 99%

“…For example, we can tune the 2D phosphorene by doping with two different dopant atoms, namely co-doping. 34 We perform a 4 Â 8 supercell calculation in which two P atoms were replaced by two different elements, such as B and N, B and C, and C and O, respectively. The co-doped phosphorene systems exhibit nontrivial behavior, the calculation results are shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

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Anomalous doping effect in black phosphorene using first-principles calculations

Zhu

Niu

et al. 2015

Phys. Chem. Chem. Phys.

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116

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Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find that the electronic properties of phosphorene are drastically modified by the number of valence electrons in dopant atoms. The dopants with even number of valence electrons enable the doped phosphorenes to have a metallic feature, while the dopants with odd number of valence electrons keep a semiconducting feature. This even-odd oscillating behavior is attributed to the peculiar bonding characteristics of phosphorene and the strong hybridization of sp orbitals between dopants and phosphorene. Furthermore, the calculated formation energies of various substitutional dopants in phosphorene show that such doped systems can be thermodynamically stable. These results propose an intriguing route to tune the transport properties of electronic and photoelectronic devices based on phosphorene.Keywords: electronic properties, substitutional doping, phosphorene 1.IntroductionThe discovery of graphene has opened many new areas of research related with two-dimensional (2D) atomiclayer systems such as transition metal dichalcogenides (TMDCs), silicene, germanane, and so on. 1-4 All of them have attracted much attention as promising materials for future electronics applications. 5,6 Most recently, fewlayer black phosphorus (BP) was successfully fabricated through exfoliation techniques, 7 and especially monolayer BP (termed phosphorene) becomes another stable elemental 2D material. Because of its intriguing electronic properties, phosphorene has drawn much attention of both experimental and theoretical works. [8][9][10][11][12][13][14][15] Interestingly, few-layer BP has been theoretically predicted to have a direct gap or a nearly direct gap ranging from 0.8 to 2 eV depending on the layer thickness. 8 It was reported that phosphorene has a high carrier mobility of ∼10 3 cm 2 /V . s and an on/off ratio of ∼10 4 at room temperature, thus being considered as a novel channel material in field effect transistors. Recently, Shao et al 16 predicted that phosphorene would be a potential superconductor material through electron-doping, and Jing et al 17 investigated the optical properties of phosphorene by molecular doping. These exotic electronic properties of phosphorene can be utilized for the development of future nanoelectronic devices. [18][19][20] Doping in 2D materials is of fundamental importance to enable a wide range of optoelectronic and electronic devices by tuning their electronic properties. For graphene, it has been well established that carrier concentration can be modulated by charge-transfer doping with adsorbed atoms, molecules, and clusters. [21][22][23][24][25] Here, the Fermi level can be shifted above or below the Dirac point depending on n or p doping, respectively. 26 Alternatively, substitutional doping in graphene with heteroatoms provides an effective route for ...

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Anomalous doping effect in black phosphorene using first-principles calculations

Zhu

Niu

et al. 2015

Phys. Chem. Chem. Phys.

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116

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“…The black phosphorene presents some advantages superior to other previously studied 2D semiconductors because of its intriguing electronic properties, thereby drawing enormous interest from the society of materials science. [8][9][10][11][12][13][14] Recently, Li et al 15 reported that black phosphorene could be applied to the channel of the field effect transistor (FET) device that has a high carrier mobility of ∼10 3 cm 2 /V . s and an on/off ratio of ∼10 4 at room temperature.…”

Section: Introductionmentioning

confidence: 99%

Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study

Yu¹,

Zhu²,

Niu³

et al. 2016

Nanoscale Res Lett

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115

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We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund’s rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes.PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a

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“…As the diffusion of oxygen on graphene can be kinetically controlled, the etching at GBs is dictated by the temperature and the oxygen concentration. In addition, DFT calculations indicated that the GB-contained region in 2D phosphorene is more reactive, and C or O impurity atoms prefer to be incorporated into the GB region atoms, which could give rise to magnetism in phosphorene …”

Section: Propertiesmentioning

confidence: 99%

“…In addition, DFT calculations indicated that the GB-contained region in 2D phosphorene is more reactive, and C or O impurity atoms prefer to be incorporated into the GB region atoms, which could give rise to magnetism in phosphorene. 175 GBs exhibit an increased chemical reactivity, suggesting their potential application to sensing or as templates for the synthesis of one-dimensional materials. The GBs of polycrystalline graphene can greatly enhance the sensitivity of graphene sensor.…”

Section: Propertiesmentioning

confidence: 99%

Growth and Grain Boundaries in 2D Materials

Yao

Liu

2020

ACS Nano

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Grain boundaries (GBs) are a kind of lattice imperfection widely existing in two-dimensional materials, playing a critical role in materials’ properties and device performance. Related key issues in this area have drawn much attention and are still under intense investigation. These issues include the characterization of GBs at different length scales, the dynamic formation of GBs during the synthesis, the manipulation of the configuration and density of GBs for specific material functionality, and the understanding of structure–property relationships and device applications. This review will provide a general introduction of progress in this field. Several techniques for characterizing GBs, such as direct imaging by high-resolution transmission electron microscopy, visualization techniques of GBs by optical microscopy, plasmon propagation, or second harmonic generation, are presented. To understand the dynamic formation process of GBs during the growth, a general geometric approach and theoretical consideration are reviewed. Moreover, strategies controlling the density of GBs for GB-free materials or materials with tunable GB patterns are summarized, and the effects of GBs on materials’ properties are discussed. Finally, challenges and outlook are provided.

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Grain boundary in phosphorene and its unique roles on C and O doping

Cited by 13 publications

References 24 publications

Anomalous doping effect in black phosphorene using first-principles calculations

Anomalous doping effect in black phosphorene using first-principles calculations

Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study

Growth and Grain Boundaries in 2D Materials

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